132663
  -OEChem-10101305022D

 33 35  0     1  0  0  0  0  0999 V2000
    4.9889    2.9927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -3.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -2.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917   -2.1358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422   -1.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -2.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -2.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674   -2.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289   -1.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  1  0  0  0
  3 27  1  0  0  0  0
 12  4  1  1  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  1  6  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  6  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAEAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgBYCAABPBThmwYFsN5IFgCiAgJhZACQhCsRgKQVUKAoRDCDGAJAyEAPxAgPGALTACCwEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(4-amino-3-bromo-pyrazolo[3,4-d]pyrimidin-1-yl)-5-(aminomethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(4-amino-3-bromo-1-pyrazolo[3,4-d]pyrimidinyl)-5-(aminomethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(aminomethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(aminomethyl)-5-(4-azanyl-3-bromanyl-pyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(4-amino-3-bromo-pyrazolo[3,4-d]pyrimidin-1-yl)-5-(aminomethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13BrN6O3/c11-7-4-8(13)14-2-15-9(4)17(16-7)10-6(19)5(18)3(1-12)20-10/h2-3,5-6,10,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LTTBFVDMHCIDPM-BHBWVORQSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
344.02325

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13BrN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
345.15262

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)C(=NN2C3C(C(C(O3)CN)O)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)C(=NN2[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)Br

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.02325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  6
16  17  8
17  18  8
17  19  8
11  3  5
12  4  5
13  5  6
5  16  8
5  6  8
6  18  8
8  16  8
8  20  8
9  19  8
9  20  8

$$$$